<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>2304-0106</journal-id>
<journal-title><![CDATA[Anales de la Academia de Ciencias de Cuba]]></journal-title>
<abbrev-journal-title><![CDATA[Anales de la ACC]]></abbrev-journal-title>
<issn>2304-0106</issn>
<publisher>
<publisher-name><![CDATA[Academia de Ciencias de Cuba]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2304-01062022000100008</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Nanoagregados de plaguicidas organoclorados en ciclodextrinas naturales como alternativa para el tratamiento de aguas contaminadas]]></article-title>
<article-title xml:lang="en"><![CDATA[Nanoaggregates of organochlorine pesticides in natural cyclodextrins as an alternative for the treatment of polluted waters]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ferino Pérez]]></surname>
<given-names><![CDATA[Anthuan]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Gamboa Carballo]]></surname>
<given-names><![CDATA[Juan José]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Jáuregui Haza]]></surname>
<given-names><![CDATA[Ulises Javier]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Gaspard]]></surname>
<given-names><![CDATA[Sarra]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Levalois-Grützmacher]]></surname>
<given-names><![CDATA[Joëlle]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Melchor Rodríguez]]></surname>
<given-names><![CDATA[Kenia]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Montero Cabrera]]></surname>
<given-names><![CDATA[Luis Alberto]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ranguin]]></surname>
<given-names><![CDATA[Ronald]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Bercion]]></surname>
<given-names><![CDATA[Yves]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Arias]]></surname>
<given-names><![CDATA[Melvin]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Kumar Rana]]></surname>
<given-names><![CDATA[Vijay]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad de La Habana Instituto Superior de Tecnologías y Ciencias Aplicadas ]]></institution>
<addr-line><![CDATA[ La Habana]]></addr-line>
<country>Cuba</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Departamento de química y biociencias aplicadas Laboratorio de química orgánica, ETH Zürich ]]></institution>
<addr-line><![CDATA[ Zürich]]></addr-line>
<country>Suiza</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Instituto Tecnológico de Santo Domingo Área de Ciencias Básicas y Ambientales ]]></institution>
<addr-line><![CDATA[ Santo Domingo]]></addr-line>
<country>República Dominicana</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Universidad de las Antillas Laboratorio COVACHIM ]]></institution>
<addr-line><![CDATA[Pointe a Pitre Guadalupe]]></addr-line>
</aff>
<aff id="Af5">
<institution><![CDATA[,Universidad de La Habana  ]]></institution>
<addr-line><![CDATA[ La Habana]]></addr-line>
<country>Cuba</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>04</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>04</month>
<year>2022</year>
</pub-date>
<volume>12</volume>
<numero>1</numero>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_arttext&amp;pid=S2304-01062022000100008&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_abstract&amp;pid=S2304-01062022000100008&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_pdf&amp;pid=S2304-01062022000100008&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN  Introducción.  La modelación matemática de las interacciones contaminante-agentes descontaminantes es una herramienta de uso reciente para facilitar el manejo del recurso hídrico en el medio ambiente. El presente trabajo estudia la interacción entre 2 plaguicidas de elevada estabilidad ambiental que causan severas afectaciones a la salud: la clordecona (CLD) y el &#946;-hexaclorociclohexano (&#946;-HCH) y sus respectivos análogos marcados con radioyodo (ICLD y I-&#946;-HCH), con ciclodextrinas naturales (&#945;-, &#946;- y &#947;-CD).  Métodos.  La metodología de Hipersuperficie de Múltiples Mínimos, cálculos cuánticos basados en la Teoría del Funcional de la Densidad (DFT) y un estudio topológico de la densidad electrónica se emplearon para caracterizar el espacio de interacción de los contaminantes y sus radiotrazadores con los confórmeros simétricos de las 3 CD. El error de superposición de bases existente en los cálculos DFT se mitigó usando una modificación al método de contrapeso desarrollada en este trabajo. La formación de los nanoagregados para el caso de los complejos &#946;-HCH@CD se comprobó experimentalmente.  Resultados.  Los complejos formados se clasificaron a partir del grado de oclusión del contaminante en la cavidad de la CD como: oclusión total, oclusión parcial e interacción externa (no oclusión). Los complejos más estables se obtuvieron cuando la &#947;-CD es la molécula anfitriona, lo que se confirmó experimentalmente a partir de resultados espectroscópicos y análisis de microscopía electrónica. Se demostró teóricamente la posibilidad de usar la ICLD y el I-&#946;-HCH como radiotrazadores análogos a los plaguicidas estudiados. Conclusiones: Estos resultados demostraron la utilidad de estos complejos en la separación de estos contaminantes de las aguas.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT  Introduction. The mathematical modeling of the pollutant-decontaminant agent interactions is a tool of recent use to facilitate the management of hydric resources in the environment. This paper studies the interactions between two pesticides of high environmental stability that cause severe damage to health: chlordecone (CLD) and &#946;-hexachlorocyclohexane (&#946;-HCH) and their corresponding analogous ones labeled with radioiodine (ICLD and I-&#946;-HCH), with natural cyclodextrins (&#945;-, &#946;-, and &#947;-CD).  Methods. The Multiples Minima Hypersurface methodology, quantum chemistry calculations based on the Density Functional Theory and a topological study of the pollutants and their radiotracers with the symmetrical conformers of the three CD. The Basis Set Superposition Error existent in DFT calculations was mitigated employing a modification to Counterpoise method developed in this work. The formation of nanoaggregates was also experimentally addressed for &#946;-HCH@CD complexes.  Results. The complexes formed were classified according to the occlusion of the pollutant inside CD cavity as: total occlusion, partial occlusion and external interaction (non-occlusion). The more stable complexes were obtained when the &#947;-CD is the host molecule, as it was confirmed experimentally by means of results of spectroscopic and electron microscopy analysis. The possibility of using ICLD and I-&#946;-HCH as radiotracers analogous to pesticides studied was theoretically demonstrated. Conclusions: These results suggest the utility of these nanoaggregates in the separation of these pollutants and the possibility of using CD for the management, purification and treatment of water.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[plaguicidas organoclorados]]></kwd>
<kwd lng="es"><![CDATA[ciclodextrinas]]></kwd>
<kwd lng="es"><![CDATA[nanoagregados]]></kwd>
<kwd lng="es"><![CDATA[modelación molecular]]></kwd>
<kwd lng="es"><![CDATA[radiotrazadores]]></kwd>
<kwd lng="en"><![CDATA[organochlorine pesticides]]></kwd>
<kwd lng="en"><![CDATA[cyclodextrins]]></kwd>
<kwd lng="en"><![CDATA[nanoaggregates]]></kwd>
<kwd lng="en"><![CDATA[molecular modeling]]></kwd>
<kwd lng="en"><![CDATA[radiotracers]]></kwd>
</kwd-group>
</article-meta>
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